Chemical Properties of DL-Valine, N-methyl-N-(3-chloropropoxycarbonyl)-, undecyl ester

InChI

InChI=1S/C21H40ClNO4/c1-5-6-7-8-9-10-11-12-13-16-26-20(24)19(18(2)3)23(4)21(25)27-17-14-15-22/h18-19H,5-17H2,1-4H3

InChI Key

QLKPDDHXROUQQJ-UHFFFAOYSA-N

Formula

C21H40ClNO4

SMILES

CCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCCl

Molecular Weight¹

406.00

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1076.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.06	kJ/mol	Joback Calculated Property
ΔvapH°	112.25	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.39		Relay (1.0) Calculated Property
logPoct/wat	5.782		Crippen Calculated Property
McVol	343.850	ml/mol	McGowan Calculated Property
Inp	[2600.00; 2600.00]
Inp	2600.00		NIST
Inp	2600.00		NIST
Tboil	624.38	K	Relay (1.0) Calculated Property
Tfus	286.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[511.93; 1166.33]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.34530e+01
Coefficient B			2.03178e+00
Coefficient C			-1.06880e-03
Coefficient D			1.69900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	511.93	J/mol×K	273.00	Calculated Property
Cp,gas	626.00	J/mol×K	353.78	Calculated Property
Cp,gas	728.49	J/mol×K	434.56	Calculated Property
Cp,gas	819.91	J/mol×K	515.33	Calculated Property
Cp,gas	900.81	J/mol×K	596.11	Calculated Property
Cp,gas	971.73	J/mol×K	676.89	Calculated Property
Cp,gas	1033.21	J/mol×K	757.67	Calculated Property
Cp,gas	1085.77	J/mol×K	838.44	Calculated Property
Cp,gas	1129.97	J/mol×K	919.22	Calculated Property
Cp,gas	1166.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-(3-chloropropoxycarbonyl)-, undecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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